WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=anisole) Geom=Connectivity
Stoichiometry	C₁₀H₁₃O₂(1+)
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-539.277911631 Hartree
ZPE	0.209097 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-539.056355 Hartree
Enthalpy	-539.055411 Hartree
Free Energy	-539.109297 Hartree
C_v	45.573 cal/mol-K
Entropy	113.413 cal/mol-K
Dipole Moment	4.4715 Debye
Server	batch (569668)
CPU time	234571.1 sec

Geometry Sequence Energies

Step	Energy
0	-538.971231608
1	-539.157239553
2	-539.193046024
3	-539.240224121
4	-539.248348739
5	-539.250397662
6	-539.250053503
7	-539.250638755
8	-539.251092406
9	-539.251163699
10	-539.251539045
11	-539.252346060
12	-539.251762373
13	-539.257641639
14	-539.254763374
15	-539.260230309
16	-539.261422494
17	-539.262142576
18	-539.262774692
19	-539.263341260
20	-539.263762331
21	-539.264491093
22	-539.265097263
23	-539.265339093
24	-539.265519476
25	-539.265811265
26	-539.265947114
27	-539.266034846
28	-539.266003065
29	-539.265868554
30	-539.266149871
31	-539.266240137
32	-539.266317048
33	-539.265788407
34	-539.264806318
35	-539.264494965
36	-539.266317494
37	-539.266051845
38	-539.266416991
39	-539.266225802
40	-539.266459005
41	-539.266570246
42	-539.266401098
43	-539.266534391
44	-539.266599820
45	-539.266565364
46	-539.266452537
47	-539.266572331
48	-539.266621453
49	-539.266647893
50	-539.265965074
51	-539.266446989
52	-539.266651204
53	-539.266595999
54	-539.265392638
55	-539.266640055
56	-539.266676031
57	-539.264645423
58	-539.266724390
59	-539.266774288
60	-539.266913894
61	-539.267318301
62	-539.267499816
63	-539.267857936
64	-539.271533997
65	-539.274059414
66	-539.272653264
67	-539.274633718
68	-539.277087138
69	-539.277144789
70	-539.277456892
71	-539.277743495
72	-539.277708077
73	-539.277782829
74	-539.277883851
75	-539.277896970
76	-539.277912434
77	-539.277932725
78	-539.277946838
79	-539.277945011
80	-539.277943277
81	-539.277957680
82	-539.277953556
83	-539.277880039
84	-539.277955432
85	-539.277954692
86	-539.277959232
87	-539.275458195
88	-539.277929288
89	-539.277958335
90	-539.274104513
91	-539.277852456
92	-539.277957107
93	-539.273059166
94	-539.277884267
95	-539.277957430
96	-539.274611577
97	-539.277882623
98	-539.277957782
99	-539.272359250
100	-539.277877902
101	-539.277957222
102	-539.275688335
103	-539.277868257
104	-539.277957151
105	-539.276555091
106	-539.277880632
107	-539.277957247
108	-539.277886405
109	-539.277911747
110	-539.277907664
111	-539.277911631
112	-539.277911631
113	-539.277911631
Animation speed
Loop

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.41371	0.08051269922
b	0.45838	0.01528991100
c	0.44680	0.01490364377

Vibrational Modes

Mode	Symmetry	Frequency (cm^-1)	IR (Raman) Intensity
1	A	11.4754	1.9806
2	A	33.1045	6.4078
3	A	116.1593	4.4674
4	A	128.4846	1.1529
5	A	139.2614	0.9443
6	A	183.7364	0.8437
7	A	199.1519	18.5295
8	A	219.8232	1.7451
9	A	234.3655	10.0637
10	A	244.5907	0.8372
11	A	306.0651	61.5860
12	A	365.2155	40.4853
13	A	399.4775	1.7175
14	A	459.7695	6.8434
15	A	536.1446	1.4052
16	A	550.9219	145.3551
17	A	566.2458	21.0363
18	A	596.4753	8.5152
19	A	682.4931	206.6755
20	A	779.6496	49.8708
21	A	785.9005	70.0380
22	A	795.0400	23.6935
23	A	813.9339	3.8532
24	A	869.3330	62.6484
25	A	912.2515	3.6794
26	A	933.6041	343.8606
27	A	978.4550	41.4817
28	A	991.0939	229.7119
29	A	1007.7806	4.9788
30	A	1016.8760	34.6174
31	A	1035.6201	44.6925
32	A	1058.7283	6.5563
33	A	1095.4747	193.8108
34	A	1103.6416	9.6051
35	A	1125.1930	139.6840
36	A	1156.7434	1.8233
37	A	1184.8378	6.5869
38	A	1201.9069	0.0786
39	A	1214.5122	50.9264
40	A	1286.2046	1.6333
41	A	1343.7513	26.0953
42	A	1364.2875	14.3711
43	A	1368.5099	346.5770
44	A	1381.4839	38.4833
45	A	1419.4412	7.1003
46	A	1437.7676	43.8134
47	A	1461.2158	70.3395
48	A	1482.0831	1.1992
49	A	1487.4000	38.4060
50	A	1487.7534	74.6493
51	A	1492.2527	26.8695
52	A	1498.1809	11.5843
53	A	1531.7396	419.3827
54	A	1573.2328	18.6268
55	A	1658.9363	380.6290
56	A	1831.7969	262.9862
57	A	3018.5437	14.1654
58	A	3042.8562	1.0343
59	A	3048.7811	20.3005
60	A	3064.4283	15.4732
61	A	3077.6031	2.2063
62	A	3115.1390	12.7980
63	A	3118.2555	18.8721
64	A	3152.1510	4.6111
65	A	3186.8256	3.7119
66	A	3189.6718	0.1376
67	A	3194.7343	0.1183
68	A	3212.3813	1.1817
69	A	3221.8951	1.4446
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm^-1)

Quote

THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922.